1-(cyclohexylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 584824
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC2CCCCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C26H34N2O2/c1-30-23-11-7-10-22(18-23)24-12-5-6-13-25(24)27-26(29)21-14-16-28(17-15-21)19-20-8-3-2-4-9-20/h5-7,10-13,18,20-21H,2-4,8-9,14-17,19H2,1H3,(H,27,29)
• InChIKey: AISVFDJFOKPLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.836894
• LogD (pH = 7.4): 2.7043252
• Log P: 5.3014193
• 摩尔折射率: 123.9917 cm^3
• 极化性: 49.063515 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5